(3aS,6aS)-5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 794873
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1n(c2ccc(cc2)OC)ccn1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1nccn1c1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C21H24N4O4/c1-3-9-24-14-21(20(27)28)13-23(11-17(21)19(24)26)12-18-22-8-10-25(18)15-4-6-16(29-2)7-5-15/h3-8,10,17H,1,9,11-14H2,2H3,(H,27,28)/t17-,21-/m0/s1
• InChIKey: HJKHUJUACSHMKQ-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-allyl-5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9833183
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7584094
• LogD (pH = 7.4): -1.8274388
• Log P: -1.7577689
• Molar Refractivity: 116.8448 cm^3
• Polarizability: 41.74525 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.97
• LOG S: -4.63
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 7